benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate

C35H37N3O5 — CID 70278550

IUPACbenzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
SMILESCOc1ccc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H37N3O5/c1-42-30-21-19-26(20-22-30)24-37-33(39)31(18-11-23-36-35(41)43-25-27-12-5-2-6-13-27)38-34(40)32(28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-10,12-17,19-22,31-32H,11,18,23-25H2,1H3,(H,36,41)(H,37,39)(H,38,40)
InChIKeyKGODJFGNLKAMJC-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.33
Rot. Bonds14

About benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate

benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate (PubChem CID 70278550) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
PubChem CID70278550
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Namebenzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
SMILESCOc1ccc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H37N3O5/c1-42-30-21-19-26(20-22-30)24-37-33(39)31(18-11-23-36-35(41)43-25-27-12-5-2-6-13-27)38-34(40)32(28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-10,12-17,19-22,31-32H,11,18,23-25H2,1H3,(H,36,41)(H,37,39)(H,38,40)
InChIKeyKGODJFGNLKAMJC-UHFFFAOYSA-N
XLogP5.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722076
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(4S)-4-[(4-methoxyphenyl)methylamino]-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-5-oxopentyl]carbamate
CID 71560186
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate (CID 70278550) is benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate is COc1ccc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate?
The InChIKey is KGODJFGNLKAMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-42-30-21-19-26(20-22-30)24-37-33(39)31(18-11-23-36-35(41)43-25-27-12-5-2-6-13-27)38-34(40)32(28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-10,12-17,19-22,31-32H,11,18,23-25H2,1H3,(H,36,41)(H,37,39)(H,38,40).
What are the key properties of benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate?
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 70278550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).